Mrv1652305271900262D          

  9  9  0  0  0  0            999 V2000
   24.7030   -5.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4175   -6.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8465   -5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   -5.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   -4.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8465   -3.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5609   -4.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5609   -5.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4175   -5.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022926

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

> <INCHI_KEY>
SIOXPEMLGUPBBT-UHFFFAOYSA-N

> <FORMULA>
C6H5NO2

> <MOLECULAR_WEIGHT>
123.1094

> <EXACT_MASS>
123.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.380969930377109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.6513314798278669

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9979485822657974

> <JCHEM_PKA_STRONGEST_BASIC>
5.517960982029459

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
30.7853

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picolinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022926

> <GENERIC_NAME>
Picolinic acid

$$$$